57328655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 11 11 12 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 16 12 21 13 22 8 14 10 14 10 26 27 8 9 10 11 12 23 13 24 13 15 16 17 18 19 25 20 28 20 29 30 31 32 33 34 35 36 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 2.5916 -4.7551 -3.938 0.6216 1.2082 -0.4611 -1.1107 -0.684 -2.4785 -0.1071 -1.6596 -3.432 -3.0218 1.4966 2.8926 3.4871 3.654 4.8431 5.0101 5.6048 -5.4172 -4.3446 -2.8273 -1.3567 3.2101 -1.2861 0.3139 5.3225 5.603 6.6605 -4.9656 -5.3771 -6.4647 -5.0792 -4.8109 -3.489 -1.9413 0.574 -1.9447 -0.6086 1.6188 3.1827 0.9552 -0.3141 1.2518 1.8801 -1.2666 0.2811 -0.9794 0.3737 0.0516 -0.9788 0.8018 -1.2592 0.5215 -0.509 1.1059 -2.7965 2.2248 -2.2588 1.6068 3.6147 3.8011 -2.0588 1.1048 -0.7273 2.0581 0.3958 1.2811 -3.5071 -2.2141 -3.3561 1.6914 0.2084 -0.6335 -0.3146 0.3936 0.9438 0.2379 -0.1854 0.3694 0.5123 -0.4695 0.0787 -0.3412 -0.0182 -0.1604 0.5677 -1.0566 0.3997 -1.2245 -0.4964 -0.9381 0.4356 0.7045 -0.8007 -1.638 0.5472 1.1541 0.9589 -1.923 -0.6276 -1.2339 -1.7702 -0.6779 0.047 1.2365 0.8267 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036AC40F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.5377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18413103983314667871 10616163 171 18341052930369721198 10906281 52 18129112130352231725 11045515 52 18113337500846884804 11046707 91 18342739623871059145 11578080 2 18116686600892027716 11796584 16 18409167692673957934 12107183 9 17540526920999017352 12236239 1 18333452045579045702 12553582 1 18341888593281258515 12788726 201 18267584615394209088 13140716 1 18272372005497332937 13167823 11 18334013904020261230 13540713 4 18124581227786565793 13760787 19 18259984872769752599 13862211 1 18273209777343476277 14790565 3 18124602981427194209 15099037 51 18341891870948090389 15196674 1 18341331192430942780 15375462 189 18334575728623374250 15537594 2 18335710433350557627 16752209 62 18270956822025592664 17804303 29 18130788988035843505 17834072 33 18260269659361336414 18186145 218 14273458097473386605 18222031 100 17917703651773849127 18681886 176 18411138065746894694 200 152 18259988171547073226 20028762 73 17559393772013193807 20281475 54 18261385654757161282 20511986 3 18261941999330300460 20645477 70 15936690359866842450 21033648 29 15913037677829283795 21054139 6 18186519938846631714 21267235 1 18341341045101802527 21421861 104 18045786684685440778 221490 88 18194967563590793201 22950370 63 18411987987243655090 2297311 6 18059306396125376916 23175994 123 16271928207462992232 23366157 5 18119522395428944785 23402539 116 18201716253965924254 23557571 272 17774448165959003436 23559900 14 18271800254855417000 300161 21 18261106374724782934 3004659 81 18333448725416377446 314173 85 17704357662473401544 335352 9 18342457037421264589 339767 52 18342167848044824098 3411729 13 17773297136689259704 34934 24 18271237330961696196 465052 167 18127982012344795975 474 4 17677064529120331884 4921388 177 16226056638477110747 5104073 3 18272089443487461547 5486654 36 18337965592350784547 59755656 215 18270403767961963726 67856867 119 18335419123579448212 7970288 3 18200590414358494438 8863177 126 17902802087138147115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.94 11.74 2.46 1.05 1.36 0.11 -0.09 3.09 2.9 -1.95 -0.8 0.61 0.03 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.2 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 10 6 3 9 7 11 8 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 0.41 11 -0.15 12 0.08 13 0.08 14 0.62 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.62 5 -0.62 6 -0.9 8 0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 4 5 14 cation 3 5 6 10 cation 6 15 16 17 18 19 20 rings 6 4 5 7 8 10 14 rings 6 7 8 9 11 12 13 rings 22 0 0 0 0 0 0 0 1 3